EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:185565 - Davallioside A

ChEBI IDCHEBI:185565
ChEBI NameDavallioside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H29NO12
Net Charge0
Average Mass535.502
Monoisotopic Mass535.16898
SMILESO=C1CCC(c2c(O)cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O)C3)N1
InChIInChI=1S/C25H29NO12/c27-8-17-20(33)21(34)22(35)25(37-17)36-16-6-10-13(29)7-15(31)19(11-2-4-18(32)26-11)24(10)38-23(16)9-1-3-12(28)14(30)5-9/h1,3,5,7,11,16-17,20-23,25,27-31,33-35H,2,4,6,8H2,(H,26,32)/t11?,16-,17-,20-,21?,22?,23-,25-/m1/s1
InChIKeyCJKRQCZVORIZCO-WQBFJRGOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Davallioside A (CHEBI:185565) is a flavonoids (CHEBI:72544)
Davallioside A (CHEBI:185565) is a glycoside (CHEBI:24400)
IUPAC Name 
5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]pyrrolidin-2-one
Manual XrefsDatabases
24842521ChemSpider
LMPK12020044LIPID MAPS